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IFLAB-ZINC00140142

 MMsINC code: MMs01975053
Type: Neutral
Formula: C15H18BrN3
SMILES:   Brc1cc2c(ncnc2N(C)C2CCCCC2)cc1
InChI:   InChI=1/C15H18BrN3/c1-19(12-5-3-2-4-6-12)15-13-9-11(16)7-8-14(13)17-10-18-15/h7-10,12H,2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.234 g/mol  logS: -4.93462  SlogP: 4.1612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147255  Sterimol/B1: 2.22387  Sterimol/B2: 5.01017  Sterimol/B3: 5.84286
  Sterimol/B4: 6.05421  Sterimol/L: 13.4145 
 
 Surface and Volume Properties
  Accessible surface: 507.787  Positive charged surface: 318.187  Negative charged surface: 185.321  Volume: 278
  Hydrophobic surface: 454.424  Hydrophilic surface: 53.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.